VMD-L Mailing List

From: Yasser Almeida-Hernandez (yasser.almeida-hernandez_at_uni-due.de)
Date: Tue Aug 04 2020 - 05:17:06 CDT

Hello,

I am struggling to parametrize two molecules for a while
(https://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/32009.html)
based on the tutorial with EtOH. Since I wasn't able to optimize with
the downhill method so far, I selected the simulating annealing method.

When I run the TCL script I got the error:

> wrong # args: should be "set varName ?newValue?"

.. in the line of the optimization method. The script writes "simulated
annealing" in that section, so I think the error is because of the
space, provoking the TCL recognizes the two words as two arguments when
it should be one. This happens in both VMD 1.9.3 and 1.9.4 alpha.

Is this a bug? If so, how to correct it?

Regards,
Yasser 

-- 
Dr. Yasser Almeida-Hernandez
Postdoctoral Researcher
Computational Biochemistry
T03 R01 D45
Faculty of Biology
University of Duisburg-Essen
Universitätsstr. 2, 45117 Essen
Email: yasser.almeida-hernandez_at_uni-due.de
Phone: +49 201 183 2457